5-Bromo-N-(9H-fluoren-2-yl)-2-furamide | C18H12BrNO2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9X14
FormulaC18H12BrNO2
IUPAC InChI Key
XGYZVKRLSDCLNC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H12BrNO2/c19-17-8-7-16(22-17)18(21)20-13-5-6-15-12(10-13)9-11-3-1-2-4-14(11)15/h1-8,10H,9H2,(H,20,21)
IUPAC Name
5-bromo-N-(9H-fluoren-2-yl)furan-2-carboxamide
Common Name5-Bromo-N-(9H-fluoren-2-yl)-2-furamide
Canonical SMILES (Daylight)
o1c(Br)ccc1C(=O)Nc1ccc2c(c1)Cc1ccccc21
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID284924
ChemSpider ID941025
ChEMBL ID 1534289
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use